5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole

C16H28BrN3 — CID 66050890

IUPAC5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28BrN3/c1-5-20-14(18-12-19-20)10-16(11-17)8-6-13(7-9-16)15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyWAPJAILEIVMUFG-UHFFFAOYSA-N
MW342.33 g/mol
LogP4.46
Rot. Bonds4

About 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole

5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole (PubChem CID 66050890) has the molecular formula C16H28BrN3 and a molecular weight of 342.33 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole
PubChem CID66050890
Molecular FormulaC16H28BrN3
Molecular Weight342.33 g/mol
Exact Mass341.15
IUPAC Name5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole
SMILESCCn1ncnc1CC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H28BrN3/c1-5-20-14(18-12-19-20)10-16(11-17)8-6-13(7-9-16)15(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyWAPJAILEIVMUFG-UHFFFAOYSA-N
XLogP4.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole
CID 66049569
N-[[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]methyl]propan-1-amine
CID 66024457
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclopentan-1-amine
CID 112565739
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1,3-dimethylpyrazole
CID 66048706
1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-4-fluorobenzene
CID 66050671
3-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-fluorocyclobutan-1-amine
CID 112564080
5-(3-bromo-2,2-dimethylpropyl)-1-ethyl-1,2,4-triazole
CID 66048181
[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl-trimethylsilane
CID 106324159
2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 79855077
2-bromo-5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]thiophene
CID 66048702
1-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-2-chlorobenzene
CID 66048707
1-ethyl-5-[[3-(2-methylpropyl)azetidin-3-yl]methyl]-1,2,4-triazole
CID 79451834

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole?
The IUPAC name of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole (CID 66050890) is 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole.
What is the SMILES notation for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole?
The canonical SMILES for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole is CCn1ncnc1CC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole?
The InChIKey is WAPJAILEIVMUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3/c1-5-20-14(18-12-19-20)10-16(11-17)8-6-13(7-9-16)15(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole?
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole has a molecular weight of 342.33 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-1,2,4-triazole is sourced from PubChem (CID 66050890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).